2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylacetonitrile

C16H13NOS — CID 82531764

IUPAC2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylacetonitrile
SMILESN#CCSCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H13NOS/c17-10-11-19-12-16(18)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9H,11-12H2
InChIKeyVUUKVMOTFUPLAN-UHFFFAOYSA-N
MW267.35 g/mol
LogP3.79
Rot. Bonds5

About 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylacetonitrile

2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylacetonitrile (PubChem CID 82531764) has the molecular formula C16H13NOS and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylacetonitrile
PubChem CID82531764
Molecular FormulaC16H13NOS
Molecular Weight267.35 g/mol
Exact Mass267.07
IUPAC Name2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylacetonitrile
SMILESN#CCSCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H13NOS/c17-10-11-19-12-16(18)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9H,11-12H2
InChIKeyVUUKVMOTFUPLAN-UHFFFAOYSA-N
XLogP3.79
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylacetonitrile?
The IUPAC name of 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylacetonitrile (CID 82531764) is 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylacetonitrile.
What is the SMILES notation for 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylacetonitrile?
The canonical SMILES for 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylacetonitrile is N#CCSCC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylacetonitrile?
The InChIKey is VUUKVMOTFUPLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS/c17-10-11-19-12-16(18)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9H,11-12H2.
What are the key properties of 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylacetonitrile?
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylacetonitrile has a molecular weight of 267.35 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylacetonitrile is sourced from PubChem (CID 82531764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).